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182,544 studies31 sourcesUpdated 25 min ago
Peer-reviewedCC BYRSC advances

Investigation of Sr-doped ZnO electron transport layers for perovskite solar cells: a combined DFT and SCAPS-1D study

  • Shamima Ahmed1,2
  • M. Mottakin3
  • Aqib Adnan Shafin3
  • Huda Abdullah4
  • Abdulaziz K. Assaifan5
5 affiliations
  1. 1Department of Electrical and Computer Engineering, Boise State University 1910 University Drive Boise Idaho 83725 USA
  2. 2Institute of Advanced Research and Technology (IART), Dhaka Solar Ltd. Dhaka 1212 Bangladesh
  3. 3Department of Applied Chemistry and Chemical Engineering, Faculty of Engineering, Gopalganj Science and Technology University Gopalganj 8105 Bangladesh
  4. 4Department of Electrical, Electronic, and Systems Engineering, Faculty of Engineering and Built Environment, Universiti Kebangsaan Malaysia, UKM 43600 Bangi Selangor Malaysia
  5. 5Department of Biomedical Technology, College of Applied Medical Sciences, King Saud University P. O. Box 10219 Riyadh 11433 Saudi Arabia
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Abstract

This study investigates strontium (Sr)-doped zinc oxide (ZnO) as an electron transport layer (ETL) for lead-free perovskite solar cells (PSCs) through a combined density functional theory (DFT) and SCAPS-1D simulation approach. The opto-electronics properties of pristine and Sr-doped ZnO were analysed using the mGGA functional implemented in CASTEP. The results revealed that Sr doping tunes the electronic structures of ZnO by reducing the band gap from 3.37 eV to 2.91 eV, while improving carrier mobility and optical absorption. Density of states (DOS) analysis confirmed that Sr doping enhances electron extraction capability. Optical investigations demonstrated high transparency in the visible region and tunable absorption behaviour suitable for photovoltaic applications. Device simulations were performed for a FTO/Sr–ZnO/FASnI3/spiro-OMeTAD/Au structure using SCAPS-1D. Optimization studies indicated that an ETL thickness of 150 nm and donor density of 1 × 1020 cm−3 provided the best performance, achieving an efficiency of 16.08% for the proposed PSCs. The study demonstrated that interface defect density, band alignment, series resistance, temperature, and back-contact work function strongly influence device performance. Overall, Sr-doped ZnO exhibits promising characteristics as an efficient ETL for stable and high-performance lead-free PSCs.

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Cite

BibTeXRIS
BibTeX
@article{ahmed2026investigation,
  title = {{Investigation of Sr-doped ZnO electron transport layers for perovskite solar cells: a combined DFT and SCAPS-1D study}},
  author = {Shamima Ahmed and M. Mottakin and Aqib Adnan Shafin and Huda Abdullah and Abdulaziz K. Assaifan},
  journal = {RSC advances},
  year = {2026},
  month = oct,
  doi = {10.1039/d6ra05228b},
  url = {https://europepmc.org/article/PMC/PMC13656013},
  note = {CC BY},
}
RIS
TY  - JOUR
TI  - Investigation of Sr-doped ZnO electron transport layers for perovskite solar cells: a combined DFT and SCAPS-1D study
AU  - Shamima Ahmed
AU  - M. Mottakin
AU  - Aqib Adnan Shafin
AU  - Huda Abdullah
AU  - Abdulaziz K. Assaifan
PY  - 2026
DA  - 2026/10/12
JO  - RSC advances
DO  - 10.1039/d6ra05228b
UR  - https://europepmc.org/article/PMC/PMC13656013
AB  - This study investigates strontium (Sr)-doped zinc oxide (ZnO) as an electron transport layer (ETL) for lead-free perovskite solar cells (PSCs) through a combined density functional theory (DFT) and SCAPS-1D simulation approach. The opto-electronics properties of pristine and Sr-doped ZnO were analysed using the mGGA functional implemented in CASTEP. The results revealed that Sr doping tunes the electronic structures of ZnO by reducing the band gap from 3.37 eV to 2.91 eV, while improving carrier mobility and optical absorption. Density of states (DOS) analysis confirmed that Sr doping enhances electron extraction capability. Optical investigations demonstrated high transparency in the visible region and tunable absorption behaviour suitable for photovoltaic applications. Device simulations were performed for a FTO/Sr–ZnO/FASnI3/spiro-OMeTAD/Au structure using SCAPS-1D. Optimization studies indicated that an ETL thickness of 150 nm and donor density of 1 × 1020 cm−3 provided the best performance, achieving an efficiency of 16.08% for the proposed PSCs. The study demonstrated that interface defect density, band alignment, series resistance, temperature, and back-contact work function strongly influence device performance. Overall, Sr-doped ZnO exhibits promising characteristics as an efficient ETL for stable and high-performance lead-free PSCs.
SN  - 2046-2069
ER  -